3',5'-Anhydrothymidine - ≥98% , CAS No.38313-48-3

CAS: 38313-48-3 Cat. No.: A1346397 Número CE: 425-810-5 PubChem CID: 14069470

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC1=CN(C(=O)NC1=O)C2CC3C(O2)CO3

IUPAC Name

1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-methylpyrimidine-2,4-dione

InChIKey

OAWLMYIJZBBZTP-XLPZGREQSA-N

INCHI

1S/C10H12N2O4/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(16-8)4-15-6/h3,6-8H,2,4H2,1H3,(H,11,13,14)/t6-,7+,8+/m0/s1

SMILES isoméricas

CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)CO3

CAS alternativo

38313-48-3

PubChem CID

14069470

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Dioxepanes
      • Subclass 1,4-dioxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Dioxepanes
• Subclass: 1,4-dioxepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxepanes
• Alternative Parents: Pyrimidones Hydropyrimidines Vinylogous amides Oxolanes Heteroaromatic compounds Ureas Oxetanes Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-dioxepane - Pyrimidone - Hydropyrimidine - Pyrimidine - Oxolane - Heteroaromatic compound - Vinylogous amide - Lactam - Oxetane - Urea - Ether - Oxacycle - Dialkyl ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 224.210 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 224.08 Da
• Monoisotopic Mass: 224.08 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1